5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid

C10H12O4S — CID 59444512

IUPAC5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)c(C)c1C
InChIInChI=1S/C10H12O4S/c1-4-14-10(13)8-6(3)5(2)7(15-8)9(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyDKDHTAMTIISWJX-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.24
Rot. Bonds3

About 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid

5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid (PubChem CID 59444512) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid
PubChem CID59444512
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)c(C)c1C
InChIInChI=1S/C10H12O4S/c1-4-14-10(13)8-6(3)5(2)7(15-8)9(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyDKDHTAMTIISWJX-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid (CID 59444512) is 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid is CCOC(=O)c1sc(C(=O)O)c(C)c1C.
What is the InChIKey of 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid?
The InChIKey is DKDHTAMTIISWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-4-14-10(13)8-6(3)5(2)7(15-8)9(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid?
5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid is sourced from PubChem (CID 59444512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).